GENERAL INFO

Title: 000191482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 Br 2 N 1 O 8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1534.73439421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8958 2.3327 -4.6036 8.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6011 -209.8838 -221.6585 35.1022 3.9746 16.6858

JOB |

Energies

Energy Value Units
SCF Done: -1534.73445328 Eh
Zero-point correction 0.438458 Eh
Thermal correction to Energy 0.473347 Eh
Thermal correction to Enthalpy 0.474291 Eh
Thermal correction to Gibbs Free Energy 0.368657 Eh
Sum of electronic and zero-point Energies -1534.295995 Eh
Sum of electronic and thermal Energies -1534.261106 Eh
Sum of electronic and thermal Enthalpies -1534.260162 Eh
Sum of electronic and thermal Free Energies -1534.365796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3273 1.7260 4.1824 8.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8811 -205.7521 -224.8411 -32.2063 2.0698 -8.6656

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